1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide

C35H41F2N5O5 — CID 143025828

About 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide

1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide (PubChem CID 143025828) has the molecular formula C35H41F2N5O5 and a molecular weight of 649.74 g/mol. Its IUPAC name is 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
• PubChem CID: 143025828
• Molecular Formula: C35H41F2N5O5
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.31
• IUPAC Name: 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
• SMILES: CCN(CC)CCOC1=C(OC)CC2(C)C(=C1)N=CN=C2Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2(C)C)cc1F
• InChI: InChI=1S/C35H41F2N5O5/c1-7-42(8-2)15-16-46-27-18-29-34(5,19-28(27)45-6)32(39-21-38-29)47-26-14-13-24(17-25(26)37)41-31(44)35(20-33(35,3)4)30(43)40-23-11-9-22(36)10-12-23/h9-14,17-18,21H,7-8,15-16,19-20H2,1-6H3,(H,40,43)(H,41,44)
• InChIKey: VSMAKCKDBZQBKJ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide (CID 143025828) is 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide is CCN(CC)CCOC1=C(OC)CC2(C)C(=C1)N=CN=C2Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2(C)C)cc1F.

What is the InChIKey of 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?

The InChIKey is VSMAKCKDBZQBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O5/c1-7-42(8-2)15-16-46-27-18-29-34(5,19-28(27)45-6)32(39-21-38-29)47-26-14-13-24(17-25(26)37)41-31(44)35(20-33(35,3)4)30(43)40-23-11-9-22(36)10-12-23/h9-14,17-18,21H,7-8,15-16,19-20H2,1-6H3,(H,40,43)(H,41,44).

What are the key properties of 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?

1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide has a molecular weight of 649.74 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[7-[2-(diethylamino)ethoxy]-6-methoxy-4a-methyl-5H-quinazolin-4-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143025828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).